N-[2-fluoro-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]butyl]-2-sulfanylpropanamide

C18H37FN2O5S — CID 166678901

About N-[2-fluoro-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]butyl]-2-sulfanylpropanamide

N-[2-fluoro-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]butyl]-2-sulfanylpropanamide (PubChem CID 166678901) has the molecular formula C18H37FN2O5S and a molecular weight of 412.57 g/mol. Its IUPAC name is N-[2-fluoro-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]butyl]-2-sulfanylpropanamide.

Molecular Properties

• Compound Name: N-[2-fluoro-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]butyl]-2-sulfanylpropanamide
• PubChem CID: 166678901
• Molecular Formula: C18H37FN2O5S
• Molecular Weight: 412.57 g/mol
• Exact Mass: 412.24
• IUPAC Name: N-[2-fluoro-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]butyl]-2-sulfanylpropanamide
• SMILES: CC(C)NCCOCCOCCOCCOC(C)C(F)CNC(=O)C(C)S
• InChI: InChI=1S/C18H37FN2O5S/c1-14(2)20-5-6-23-7-8-24-9-10-25-11-12-26-15(3)17(19)13-21-18(22)16(4)27/h14-17,20,27H,5-13H2,1-4H3,(H,21,22)
• InChIKey: KXBSYRBBPUNPHW-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 78.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.57
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]butyl]-2-sulfanylpropanamide?

The IUPAC name of N-[2-fluoro-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]butyl]-2-sulfanylpropanamide (CID 166678901) is N-[2-fluoro-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]butyl]-2-sulfanylpropanamide.

What is the SMILES notation for N-[2-fluoro-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]butyl]-2-sulfanylpropanamide?

The canonical SMILES for N-[2-fluoro-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]butyl]-2-sulfanylpropanamide is CC(C)NCCOCCOCCOCCOC(C)C(F)CNC(=O)C(C)S.

What is the InChIKey of N-[2-fluoro-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]butyl]-2-sulfanylpropanamide?

The InChIKey is KXBSYRBBPUNPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37FN2O5S/c1-14(2)20-5-6-23-7-8-24-9-10-25-11-12-26-15(3)17(19)13-21-18(22)16(4)27/h14-17,20,27H,5-13H2,1-4H3,(H,21,22).

What are the key properties of N-[2-fluoro-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]butyl]-2-sulfanylpropanamide?

N-[2-fluoro-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]butyl]-2-sulfanylpropanamide has a molecular weight of 412.57 g/mol, XLogP of 1.21, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-fluoro-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]butyl]-2-sulfanylpropanamide is sourced from PubChem (CID 166678901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).